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The Journal of Physical Chemistry. A
|
May 1, 2025
Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach
Ravi Kumar, Sandra Luber
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 8, 2009
Intensity-carrying modes in Raman and Raman optical activity spectroscopy
Sandra Luber, Markus Reiher
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 21, 2010
Prediction of Raman optical activity spectra of chiral 3-acetylcamphorato-cobalt complexes
Sandra Luber, Markus Reiher
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 6, 2021
Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT-MD and Metadynamics Simulations
Fabrizio Creazzo, Sandra Luber
The Journal of Chemical Physics
|
November 10, 2018
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
Johann Mattiat, Sandra Luber
Journal of Chemical Theory and Computation
|
February 25, 2021
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
Momir Mališ, Sandra Luber
The Journal of Chemical Physics
|
April 23, 2022
Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
Chandan Kumar, Sandra Luber
The Journal of Physical Chemistry. A
|
July 3, 2009
Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose
Sandra Luber, Markus Reiher
The Journal of Physical Chemistry. B
|
December 18, 2009
Theoretical Raman optical activity study of the beta domain of rat metallothionein
Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
July 1, 2020
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems
Momir Mališ, Sandra Luber
Page
of 11
Search research articles
Search
Showing results (11-20 of 103) with videos related to
Sort By:
Page
of 11
The Journal of Physical Chemistry. A
|
May 1, 2025
Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach
Ravi Kumar, Sandra Luber
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
July 8, 2009
Intensity-carrying modes in Raman and Raman optical activity spectroscopy
Sandra Luber, Markus Reiher
Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|
May 21, 2010
Prediction of Raman optical activity spectra of chiral 3-acetylcamphorato-cobalt complexes
Sandra Luber, Markus Reiher
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 6, 2021
Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: Heterogeneous Catalysis via DFT-MD and Metadynamics Simulations
Fabrizio Creazzo, Sandra Luber
The Journal of Chemical Physics
|
November 10, 2018
Efficient calculation of (resonance) Raman spectra and excitation profiles with real-time propagation
Johann Mattiat, Sandra Luber
Journal of Chemical Theory and Computation
|
February 25, 2021
ΔSCF with Subsystem Density Embedding for Efficient Nonadiabatic Molecular Dynamics in Condensed-Phase Systems
Momir Mališ, Sandra Luber
The Journal of Chemical Physics
|
April 23, 2022
Robust ΔSCF calculations with direct energy functional minimization methods and STEP for molecules and materials
Chandan Kumar, Sandra Luber
The Journal of Physical Chemistry. A
|
July 3, 2009
Calculated Raman optical activity spectra of 1,6-anhydro-beta-D-glucopyranose
Sandra Luber, Markus Reiher
The Journal of Physical Chemistry. B
|
December 18, 2009
Theoretical Raman optical activity study of the beta domain of rat metallothionein
Sandra Luber, Markus Reiher
Journal of Chemical Theory and Computation
|
July 1, 2020
Trajectory Surface Hopping Nonadiabatic Molecular Dynamics with Kohn-Sham ΔSCF for Condensed-Phase Systems
Momir Mališ, Sandra Luber
Page
of 11